lithium 1,1,2,2-tetrafluoro-2-[4-[4-[2,2,2-trifluoro-1,1-bis(4-hydroxyphenyl)ethyl]phenyl]phenyl]sulfonylethanesulfonate

C28H18F7LiO7S2 — CID 59724390

IUPAClithium 1,1,2,2-tetrafluoro-2-[4-[4-[2,2,2-trifluoro-1,1-bis(4-hydroxyphenyl)ethyl]phenyl]phenyl]sulfonylethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)S(=O)(=O)c1ccc(-c2ccc(C(c3ccc(O)cc3)(c3ccc(O)cc3)C(F)(F)F)cc2)cc1.[Li+]
InChIInChI=1S/C28H19F7O7S2.Li/c29-26(30,31)25(20-7-11-22(36)12-8-20,21-9-13-23(37)14-10-21)19-5-1-17(2-6-19)18-3-15-24(16-4-18)43(38,39)27(32,33)28(34,35)44(40,41)42;/h1-16,36-37H,(H,40,41,42);/q;+1/p-1
InChIKeyOIXMCLDCUIFYJG-UHFFFAOYSA-M
MW670.51 g/mol
LogP3.17
Rot. Bonds8

About lithium 1,1,2,2-tetrafluoro-2-[4-[4-[2,2,2-trifluoro-1,1-bis(4-hydroxyphenyl)ethyl]phenyl]phenyl]sulfonylethanesulfonate

lithium 1,1,2,2-tetrafluoro-2-[4-[4-[2,2,2-trifluoro-1,1-bis(4-hydroxyphenyl)ethyl]phenyl]phenyl]sulfonylethanesulfonate (PubChem CID 59724390) has the molecular formula C28H18F7LiO7S2 and a molecular weight of 670.51 g/mol. Its IUPAC name is lithium 1,1,2,2-tetrafluoro-2-[4-[4-[2,2,2-trifluoro-1,1-bis(4-hydroxyphenyl)ethyl]phenyl]phenyl]sulfonylethanesulfonate.

Molecular Properties

Compound Namelithium 1,1,2,2-tetrafluoro-2-[4-[4-[2,2,2-trifluoro-1,1-bis(4-hydroxyphenyl)ethyl]phenyl]phenyl]sulfonylethanesulfonate
PubChem CID59724390
Molecular FormulaC28H18F7LiO7S2
Molecular Weight670.51 g/mol
Exact Mass670.05
IUPAC Namelithium 1,1,2,2-tetrafluoro-2-[4-[4-[2,2,2-trifluoro-1,1-bis(4-hydroxyphenyl)ethyl]phenyl]phenyl]sulfonylethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)S(=O)(=O)c1ccc(-c2ccc(C(c3ccc(O)cc3)(c3ccc(O)cc3)C(F)(F)F)cc2)cc1.[Li+]
InChIInChI=1S/C28H19F7O7S2.Li/c29-26(30,31)25(20-7-11-22(36)12-8-20,21-9-13-23(37)14-10-21)19-5-1-17(2-6-19)18-3-15-24(16-4-18)43(38,39)27(32,33)28(34,35)44(40,41)42;/h1-16,36-37H,(H,40,41,42);/q;+1/p-1
InChIKeyOIXMCLDCUIFYJG-UHFFFAOYSA-M
XLogP3.17
TPSA131.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.51
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze lithium 1,1,2,2-tetrafluoro-2-[4-[4-[2,2,2-trifluoro-1,1-bis(4-hydroxyphenyl)ethyl]phenyl]phenyl]sulfonylethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(4-Hydroxyphenyl)propan-2-yl]phenol;4-(4-hydroxyphenyl)sulfonylphenol
CID 16211415
1-Fluoro-4-(4-fluorophenyl)sulfonylbenzene;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol
CID 161630217
1-[2-Hydroxy-6-(trifluoromethylsulfonyl)naphthalen-1-yl]-6-(trifluoromethylsulfonyl)naphthalen-2-ol
CID 11613678
6-Perfluorohexylsulfonyl-2napthol
CID 139183804
[4-[1,1,1,3,3,3-Hexafluoro-2-[4-(4-methylphenyl)sulfonyloxyphenyl]propan-2-yl]phenyl] 4-methylbenzenesulfonate
CID 17977848
[4-[2-[4-(4-Tert-butylphenyl)sulfonyloxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-tert-butylbenzenesulfonate
CID 19006644
4'-(4-Fluorobenzene-1-sulfonyl)[1,1'-biphenyl]-4-ol
CID 20391980
4-[1,1,1,3,3,3-Hexafluoro-2-(4-methylsulfonylphenyl)propan-2-yl]phenol
CID 21200860
4-[2-[4-(Benzenesulfonyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol
CID 21200932
(4-Hydroxyphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
CID 22389963
4',4'''-Sulfonylbis(([1,1'-biphenyl]-4-ol))
CID 22497168
2,2-Bis[4-(benzenesulfonyloxy)phenyl]-1,1,1,3,3,3-hexafluoropropane
CID 22572249

Frequently Asked Questions

What is the IUPAC name of lithium 1,1,2,2-tetrafluoro-2-[4-[4-[2,2,2-trifluoro-1,1-bis(4-hydroxyphenyl)ethyl]phenyl]phenyl]sulfonylethanesulfonate?
The IUPAC name of lithium 1,1,2,2-tetrafluoro-2-[4-[4-[2,2,2-trifluoro-1,1-bis(4-hydroxyphenyl)ethyl]phenyl]phenyl]sulfonylethanesulfonate (CID 59724390) is lithium 1,1,2,2-tetrafluoro-2-[4-[4-[2,2,2-trifluoro-1,1-bis(4-hydroxyphenyl)ethyl]phenyl]phenyl]sulfonylethanesulfonate.
What is the SMILES notation for lithium 1,1,2,2-tetrafluoro-2-[4-[4-[2,2,2-trifluoro-1,1-bis(4-hydroxyphenyl)ethyl]phenyl]phenyl]sulfonylethanesulfonate?
The canonical SMILES for lithium 1,1,2,2-tetrafluoro-2-[4-[4-[2,2,2-trifluoro-1,1-bis(4-hydroxyphenyl)ethyl]phenyl]phenyl]sulfonylethanesulfonate is O=S(=O)([O-])C(F)(F)C(F)(F)S(=O)(=O)c1ccc(-c2ccc(C(c3ccc(O)cc3)(c3ccc(O)cc3)C(F)(F)F)cc2)cc1.[Li+].
What is the InChIKey of lithium 1,1,2,2-tetrafluoro-2-[4-[4-[2,2,2-trifluoro-1,1-bis(4-hydroxyphenyl)ethyl]phenyl]phenyl]sulfonylethanesulfonate?
The InChIKey is OIXMCLDCUIFYJG-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H19F7O7S2.Li/c29-26(30,31)25(20-7-11-22(36)12-8-20,21-9-13-23(37)14-10-21)19-5-1-17(2-6-19)18-3-15-24(16-4-18)43(38,39)27(32,33)28(34,35)44(40,41)42;/h1-16,36-37H,(H,40,41,42);/q;+1/p-1.
What are the key properties of lithium 1,1,2,2-tetrafluoro-2-[4-[4-[2,2,2-trifluoro-1,1-bis(4-hydroxyphenyl)ethyl]phenyl]phenyl]sulfonylethanesulfonate?
lithium 1,1,2,2-tetrafluoro-2-[4-[4-[2,2,2-trifluoro-1,1-bis(4-hydroxyphenyl)ethyl]phenyl]phenyl]sulfonylethanesulfonate has a molecular weight of 670.51 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 1,1,2,2-tetrafluoro-2-[4-[4-[2,2,2-trifluoro-1,1-bis(4-hydroxyphenyl)ethyl]phenyl]phenyl]sulfonylethanesulfonate is sourced from PubChem (CID 59724390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).